1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 695391
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(N2CC(c3[nH]ncc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: C1CN(CC(C1)c1ccn[nH]1)c1ncnc2c1CCC2
• InChI: InChI=1S/C15H19N5/c1-4-12-14(5-1)16-10-17-15(12)20-8-2-3-11(9-20)13-6-7-18-19-13/h6-7,10-11H,1-5,8-9H2,(H,18,19)
• InChIKey: CCVAQQISOPWOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.356866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7718154
• LogD (pH = 7.4): 2.086805
• Log P: 2.0928156
• 摩尔折射率: 80.2505 cm^3
• 极化性: 29.117706 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2